42628040
  -OEChem-04252406002D

 50 53  0     1  0  0  0  0  0999 V2000
   11.0210    3.5676    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.3564   -3.3802    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431   -0.0285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3564   -3.3802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3564   -3.3802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3564    0.6198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1654    1.2076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3564   -4.3802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5474    1.2076    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8564    2.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8564    2.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5963    0.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3564   -0.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4442    2.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    1.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3884   -0.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4904   -0.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2224   -0.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021    1.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374   -0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4387    2.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0374    3.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3564   -2.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4904   -1.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2224   -1.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    0.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0265    3.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6252    4.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    4.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4504    0.5952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9212    2.7752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2499    2.2875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9821    2.1741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8492   -0.4945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9534   -0.5702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7594   -0.5702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4414    1.6735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3084   -0.9951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6909    2.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4208    3.9460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9534   -2.1902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7594   -2.1902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3730    5.2566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9842    5.0873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8933   -4.6902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8194   -4.6902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149    1.1014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392    1.0555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851    0.1799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  2 23  1  0  0  0  0
  3 26  1  0  0  0  0
  3 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 11  2  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 21  2  0  0  0  0
 14 22  1  0  0  0  0
 15 19  1  0  0  0  0
 15 34  1  0  0  0  0
 16 20  2  0  0  0  0
 16 35  1  0  0  0  0
 17 24  1  0  0  0  0
 17 36  1  0  0  0  0
 18 25  2  0  0  0  0
 18 37  1  0  0  0  0
 19 26  2  0  0  0  0
 19 38  1  0  0  0  0
 20 26  1  0  0  0  0
 20 39  1  0  0  0  0
 21 27  1  0  0  0  0
 21 40  1  0  0  0  0
 22 28  2  0  0  0  0
 22 41  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 28 44  1  0  0  0  0
 29 45  1  0  0  0  0
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
42628040

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
710

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAEAAAAAAAAAAAAAAAAQAAAAAwYMAAAAAAAAABUAAAHgRYQAABrCzB2AYyx4IABAKgAyRiQHDSDBAhIgQYiBg+bLgMJqLEsZuEMChkyBHI6heQ0OMOIAQAEAAAAABACAAgAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[5-(3-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-[5-(3-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[5-(3-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
4-[5-(3-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[5-(3-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[3-(3-bromophenyl)-5-(4-methoxyphenyl)-2-pyrazolin-1-yl]benzenesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H20BrN3O3S/c1-29-19-9-5-15(6-10-19)22-14-21(16-3-2-4-17(23)13-16)25-26(22)18-7-11-20(12-8-18)30(24,27)28/h2-13,22H,14H2,1H3,(H2,24,27,28)

> <PUBCHEM_IUPAC_INCHIKEY>
AWJGPLZFNOIBNB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
485.04088

> <PUBCHEM_MOLECULAR_FORMULA>
C22H20BrN3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
486.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C2CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C4=CC(=CC=C4)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C2CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C4=CC(=CC=C4)Br

> <PUBCHEM_CACTVS_TPSA>
93.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
485.04088

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  15  8
12  16  8
13  17  8
13  18  8
14  21  8
14  22  8
15  19  8
16  20  8
17  24  8
18  25  8
19  26  8
20  26  8
21  27  8
22  28  8
23  24  8
23  25  8
27  29  8
28  29  8
9  12  3

$$$$